Based on the famous ""mfold"", the UNAFold software package is an integrated collection of programs that simulate nucleic acid folding and hybridization, and its melting pathways for one or two single-stranded molecules. The package predicts folding for single-stranded RNA or DNA through combination of free energy minimization, partition function calculations and stochastic sampling. For melting simulations, the package computes entire melting profiles, not just melting temperatures.
The SARS-CoV-2 virus continues to cause major issues around the globe. Thus, effective therapeutics are critically needed to help better control the virus. Researchers at RPI and collaborating institutions have identified HCV protease inhibitor drugs that may be viable SARS-CoV-2 antivirals. These researchers have used the 3D structure of the SARS-CoV-2 protease to evaluate the potential for 12 FDA-approved HCV drugs to inhibit the SARS-CoV-2 protease.
RECON is an algorithm for the rapid reconstruction of molecular charge densities and charge density-based electronic properties of molecules, using atomic charge density fragments precomputed from ab initio wave functions. The method is based on Bader's quantum theory of Atoms in Molecules. A library of atomic charge density fragments has been built in a form that allows for the rapid retrieval of the fragments and molecular assembly.
Present microelectronic photoimaging applications employ onium salts for deep UV (I-line, 365 nm) photolithography. Since most onium salts do not absorb at this wavelength, photosensitizers are commonly employed. Polynuclear aromatic hydrocarbons are the most efficient known examples of electron-transfer photosensitizers for onium salts. However, they have serious drawbacks that limit their use, such as they are expensive, toxis, and poorly soluable in most reactive monomers and polymer systems.
Interest and research activity in the photoinitiated cationic crosslinking polymerizations of multifunctional epoxide and oxetanes monomers have increased rapidly as this technology has found broad use in many industrial applications. However, while the synthesis of current epoxy-functional siloxanes yields monomers that undergo efficient cationic ring-opening photopolymerization to give crosslinked materials with excellent thermal and chemical resistance, they produce hard, brittle, glass-like materials with little elongation and flexibility.
As part of the continuing effort to reduce the environmental impact of various industrial chemical processes, there has been a strong emphasis in developing new methodology for the application and cure of organic coatings. While these ubiquitous materials are absolutely essential to modern life, they also constitute one of the primary industrial Sources of emissions of Volatile organic Solvents that contribute to air and water pollution.
This technology relates to a photopolymerizable class of vinyl ether oligomers which can find application in the areas of coatings, adhesives, printing inks, photoresists and high impact composites. The versatile photopolymerization capability makes these oligomers an excellent strategic candidate for shrinkage control coatings in place of acrylates. These oligomers include photopolymerizable functional groups which manifests excellent uniform film forming characteristics when cured by UV or electron beam radiation.
This technology is directed to nanostructures in general and to metal nanoblades in particular. Oblique angle deposition has been demonstrated as an effective technique to produce three-dimensional nanostructures, such as nanosprings and nanorods. Because of the physical shadowing effect, the oblique incident vapor is preferentially deposited onto the highest surface features. This novel nanostructure is an array of thin crystalline magnesium nanoblades, which are coated with nanocatalyst palladium to act as high surface area structures for hydrogen storage.
In photoinitiated cationic ring-opening polymerization, the polymerizable substrate is subjected to irradiation with light for a brief period during which the photopolymerization must proceed essentially to completion. Consequently, only monomers that undergo very high rates of polymerization may be employed. Certain epoxide monomers display high reactivity in photoinitiated cationic polymerization and are suitable for such uses while most other undergo sluggish reaction and are not usable.